Construction of Pourbaix Diagrams for Ruthenium‐Based Water‐Oxidation Catalysts by Density Functional Theory

We can do better! The new density functionals M11-L and M11 and the SMD implicit solvation model were used to predict reduction potential–pH equilibrium diagrams (see example) for two ruthenium-based water-oxidation catalysts and their derivatives in aqueous solution. The observed improved accuracy for transition-metal complexes opens new opportunities for the use of theory in the understanding and design of catalysts containing transition metals. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.